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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Dec-2025	/Reaction-paths/Adsorbed-hydroxylated-species/Hydroxyls/In(OH)3-m-HfO2/low-coverage In(OH)₃-m-HfO₂-i14a_1	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1985.94707692; eV
	2-Dec-2025	/Ab-inito-thermodynamics/In(OH)3-t-ZrO2 InHₓOᵧ(OH)₃₋ₓ₋ᵧ-t-ZrO₂-8	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1840.51233970; eV
	2-Dec-2025	/Zn-models/Slabs-Zn(OH)2-adsorption/HfO2 Zn(OH)₂-m-HfO₂-s4	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-504.84936751; eV
	2-Dec-2025	/Oxygen-vacancies/MO2-slabs/ZrO2/Subsurface m-ZrOₓ-vac-s8	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-443.06378413; eV
	2-Dec-2025	/In-models/Slabs-In-adatom-adsorption/HfO2 In-m-HfO₂-s5	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-482.52117389; eV
	2-Dec-2025	/Band-gap-characterization/r2SCAN t-ZrO₂-bulk	Ritopecki, Milica	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-91.86911540; eV
	2-Dec-2025	/Reaction-paths/Adsorbed-hydroxylated-species/Carbonates/In(OH)3-m-ZrO2/high-coverage In(OH)₃-m-ZrO₂-r04a04c	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1976.52408153; eV
	2-Dec-2025	/Reaction-paths/Adsorbed-hydroxylated-species/Carbonates/In(OH)3-t-ZrO2/high-coverage In(OH)₃-t-ZrO₂-r0506a	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1972.65447623; eV
	2-Dec-2025	/Reaction-paths/Adsorbed-hydroxylated-species/Hydroxyls/In(OH)3-m-ZrO2/high-coverage In(OH)₃-m-ZrO₂-i12	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1994.44984715; eV
	2-Dec-2025	/Reaction-paths/Adsorbed-hydroxylated-species/Carbonates/In(OH)3-t-ZrO2/low-coverage In(OH)₃-t-ZrO₂-i02	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1887.52200733; eV

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